ELECTRONIC-STRUCTURE OF SOME PERIODIC POLYMERS STUDIED BY ESCA AND BAND-STRUCTURE CALCULATION

被引：6

作者：

WOOD, MH ^{[1
]}

LAVERY, R ^{[1
]}

HILLIER, IH ^{[1
]}

BARBER, M ^{[1
]}

机构：

[1] UNIV MANCHESTER, DEPT CHEM, MANCHESTER M13 9PL, ENGLAND

来源：

FARADAY DISCUSSIONS | 1975年 / 60卷

关键词：

D O I：

10.1039/dc9756000173

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

引用

页码：173 / 182

页数：10

共 10 条

[1] COMMENTS ON A COMPARISON OF PHOTOELECTRON-SPECTRUM AND CRYSTAL ORBITAL CALCULATIONS OF POLYETHYLENE [J].

ANDRE, JM ;

DELHALLE, J ;

DELHALLE, S ;

CAUDANO, R ;

PIREAUX, JJ ;

VERBIST, JJ .

CHEMICAL PHYSICS LETTERS, 1973, 23 (02) :206-210

[2] NEED FOR COMPUTING DERIVATIVES OF ENERGY-BANDS IN BAND-STRUCTURE CALCULATIONS [J].

ANDRE, JM ;

DELHALLE, J ;

LEROY, G ;

KAPSOMENOS, G .

CHEMICAL PHYSICS LETTERS, 1972, 14 (04) :485-+

[3] ELECTRONIC STRUCTURES OF POLYMERS USING TIGHT-BINDING APPROXIMATION .2. POLYETHYLENE AND POLYGLYCINE BY CNDO METHOD [J].

FUJITA, H ;

IMAMURA, A .

JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (12) :4555-+

[4]

GELIUS U, 1972, FARADAY DISCUSS, V54, P257, DOI 10.1039/dc9725400257

[5]

MCALOON BJ, 1972, J CHEM SOC FARAD T 2, V7, P1121

[6] An assessment of polymer band structure calculations [J].

McCibbin, W. L. .

CHEMICAL PHYSICS LETTERS, 1971, 8 (06) :507-512

[7]

POPLE JA, 1970, APPROXIMATE MOLECULA

[8] SEMI-EMPIRICAL ALL VALENCE ELECTRONS SCF-MO-CNDO THEORY .2. INTERATOMIC PARAMETERS AND BONDING ENERGIES [J].

SICHEL, JM ;

WHITEHEA.MA .

THEORETICA CHIMICA ACTA, 1968, 11 (03) :220-&

[9] EXPERIMENTAL AND THEORETICAL STUDY OF VALENCE BAND OF POLYETHYLENE [J].

WOOD, MH ;

THOMAS, JM ;

BARBER, M ;

HILLIER, IH .

JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (04) :1788-+

[10]

WOOD MH, 1972, THESIS U MANCHESTER

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